2-[(3,4-dimethoxyphenyl)methyl]-6,8-dimethoxyisoquinolin-1-one

C20H21NO5 — CID 127034716

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-6,8-dimethoxyisoquinolin-1-one
SMILESCOc1cc(OC)c2c(=O)n(Cc3ccc(OC)c(OC)c3)ccc2c1
InChIInChI=1S/C20H21NO5/c1-23-15-10-14-7-8-21(20(22)19(14)18(11-15)26-4)12-13-5-6-16(24-2)17(9-13)25-3/h5-11H,12H2,1-4H3
InChIKeyNHNWMXTWIYLNFM-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.08
Rot. Bonds6

About 2-[(3,4-dimethoxyphenyl)methyl]-6,8-dimethoxyisoquinolin-1-one

2-[(3,4-dimethoxyphenyl)methyl]-6,8-dimethoxyisoquinolin-1-one (PubChem CID 127034716) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-6,8-dimethoxyisoquinolin-1-one.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-6,8-dimethoxyisoquinolin-1-one
PubChem CID127034716
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-6,8-dimethoxyisoquinolin-1-one
SMILESCOc1cc(OC)c2c(=O)n(Cc3ccc(OC)c(OC)c3)ccc2c1
InChIInChI=1S/C20H21NO5/c1-23-15-10-14-7-8-21(20(22)19(14)18(11-15)26-4)12-13-5-6-16(24-2)17(9-13)25-3/h5-11H,12H2,1-4H3
InChIKeyNHNWMXTWIYLNFM-UHFFFAOYSA-N
XLogP3.08
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-6,8-dimethoxyisoquinolin-1-one?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-6,8-dimethoxyisoquinolin-1-one (CID 127034716) is 2-[(3,4-dimethoxyphenyl)methyl]-6,8-dimethoxyisoquinolin-1-one.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-6,8-dimethoxyisoquinolin-1-one?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-6,8-dimethoxyisoquinolin-1-one is COc1cc(OC)c2c(=O)n(Cc3ccc(OC)c(OC)c3)ccc2c1.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-6,8-dimethoxyisoquinolin-1-one?
The InChIKey is NHNWMXTWIYLNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-23-15-10-14-7-8-21(20(22)19(14)18(11-15)26-4)12-13-5-6-16(24-2)17(9-13)25-3/h5-11H,12H2,1-4H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-6,8-dimethoxyisoquinolin-1-one?
2-[(3,4-dimethoxyphenyl)methyl]-6,8-dimethoxyisoquinolin-1-one has a molecular weight of 355.39 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-6,8-dimethoxyisoquinolin-1-one is sourced from PubChem (CID 127034716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).